4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C58H40F2N4 — CID 145277042

IUPAC4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1C=C(c2ccccc2)C=CC1c1cc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)ccc2-3)nc(-c2ccccc2)n1
InChIInChI=1S/C58H40F2N4/c1-37-32-44(39-16-8-3-9-17-39)26-29-47(37)55-36-54(63-57(64-55)43-20-12-5-13-21-43)46-28-31-49-48-30-27-45(33-50(48)58(59,60)51(49)34-46)53-35-52(61-56(62-53)42-18-10-4-11-19-42)41-24-22-40(23-25-41)38-14-6-2-7-15-38/h2-37,47H,1H3
InChIKeyFDLXLUUTKLBWBM-UHFFFAOYSA-N
MW830.98 g/mol
LogP14.76
Rot. Bonds8

About 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 145277042) has the molecular formula C58H40F2N4 and a molecular weight of 830.98 g/mol. Its IUPAC name is 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID145277042
Molecular FormulaC58H40F2N4
Molecular Weight830.98 g/mol
Exact Mass830.32
IUPAC Name4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC1C=C(c2ccccc2)C=CC1c1cc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)ccc2-3)nc(-c2ccccc2)n1
InChIInChI=1S/C58H40F2N4/c1-37-32-44(39-16-8-3-9-17-39)26-29-47(37)55-36-54(63-57(64-55)43-20-12-5-13-21-43)46-28-31-49-48-30-27-45(33-50(48)58(59,60)51(49)34-46)53-35-52(61-56(62-53)42-18-10-4-11-19-42)41-24-22-40(23-25-41)38-14-6-2-7-15-38/h2-37,47H,1H3
InChIKeyFDLXLUUTKLBWBM-UHFFFAOYSA-N
XLogP14.76
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine with MolForge

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Related Compounds

2-[3-(2,6-Dimethyl-pyridin-4-yl)-phenyl]-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyrimidine
CID 57468863
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 51032140
4-(4-Fluoro-2-methylphenyl)-2,6-diphenylpyrimidine
CID 138970566
4-[(Z)-1,2-bis(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]ethenyl]-2-[4-(trifluoromethyl)phenyl]quinazoline
CID 168328925
N-[2,6-di(propan-2-yl)phenyl]-1-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]-6-methylpyrimidin-4-yl]-1-phenylmethanimine
CID 12091397
2-(4,6-Diphenylpyrimidin-2-yl)-4,6-diphenylpyrimidine
CID 12144432
4-([1,1'-Biphenyl]-4-yl)-2,6-diphenylpyrimidine
CID 59188591
4-(Naphthalen-2-yl)-2,6-diphenylpyrimidine
CID 71273254
6,6'-((1R,2R,3S,4S)-2,4-diphenylcyclobutane-1,3-diyl)bis(2,4-diethylpyrimidine)
CID 117985956
4-(6-Tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 2823333
4-[[2-Octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline
CID 20670696
4-(1,2-Dihydroacenaphthylen-5-yl)-6-(2-fluoropropan-2-yl)pyrimidin-2-amine
CID 21846287

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 145277042) is 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC1C=C(c2ccccc2)C=CC1c1cc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)ccc2-3)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is FDLXLUUTKLBWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40F2N4/c1-37-32-44(39-16-8-3-9-17-39)26-29-47(37)55-36-54(63-57(64-55)43-20-12-5-13-21-43)46-28-31-49-48-30-27-45(33-50(48)58(59,60)51(49)34-46)53-35-52(61-56(62-53)42-18-10-4-11-19-42)41-24-22-40(23-25-41)38-14-6-2-7-15-38/h2-37,47H,1H3.
What are the key properties of 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 830.98 g/mol, XLogP of 14.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-difluoro-7-[6-(6-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-2-phenylpyrimidin-4-yl]fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 145277042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).